GENERAL INFO

Title: 000186217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 13 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -937.779322847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6071 -1.6374 0.0000 1.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4323 -118.3305 -146.6440 -4.5637 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -937.779404829 Eh
Zero-point correction 0.283870 Eh
Thermal correction to Energy 0.299655 Eh
Thermal correction to Enthalpy 0.300599 Eh
Thermal correction to Gibbs Free Energy 0.241322 Eh
Sum of electronic and zero-point Energies -937.495535 Eh
Sum of electronic and thermal Energies -937.479750 Eh
Sum of electronic and thermal Enthalpies -937.478805 Eh
Sum of electronic and thermal Free Energies -937.538083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6801 -1.6083 0.0000 1.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8646 -117.9006 -146.6455 -4.9099 -0.0001 -0.0009

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